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2,6-Difluorobenzonitrile
CAS: 1897-52-5 | C7H3F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1897-52-5
Molecular Formula:
C7H3F2N
Molecular Weight:
139.10399999999996 g/mol
Names and Synonyms:
2,6-Difluorobenzonitrile
2,6-Difluorobenzonitrile
Benzonitrile, 2,6-difluoro-
Identifiers:
SMILES:
N#Cc1c(F)cccc1F
InChI:
InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.10399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.023355536 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8364800000000001 | RDKit |
| molecular_mass | 139.10 g/mol | Legacy Database |
| cas-boiling-point | 99 °C None | Legacy Database |
| cas-canonical-smile | N#CC=1C(F)=CC=CC1F None | Legacy Database |
| cas-inchi | InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=BNBRIFIJRKJGEI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31 °C None | Legacy Database |
| cas-name | 2,6-Difluorobenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.073 | RDKit |
